Known Issues in the 20250717 BUSTER (including also Pipedream, Grade2 and Rhofit) release:

FetchPdb_ReplaceTildeWithLIG=yes parameter in fetch_PDB_gemmi only works with local PDB mirror

Should be fixed in 20260424 Release

The same effect can be achived via e.g. (sh-syntax) 

    t=`awk '/^HETNAM [ ]*~/{print $2;exit}' your.pdb`
    awk -v t="$t" '/~/{
      l=$0
      ido=index(l,t)
      while(ido>0) {
        l=substr(l,1,(ido-1)) "LIG" substr(l,(ido+3))
        ido=index(l,t)
      }
      print l;next
    }{print}' your.pdb > new.pdb

-CONECT argument to refine/aB_autorefine not working by default

Should be fixed in 20260424 Release

We weren't aware of anyone using this flag (to create CONECT records in output PDB file), so it got demoted out of the arguments supported by default. You can reinstate it via e.g. 

export PassThroughArgumentsUser="-CONECT"    # sh/bash/zsh
  - or -
setenv PassThroughArgumentsUser "-CONECT"    # csh/tcsh

before running refine -CONECT ... or aB_autorefine -CONECT ....

You could also add this to your $BDG_home/setup_local.sh or $BDG_home/setup_local.csh file(s) to activate it by default (when using our standard setup procedure via setup.sh or setup.csh).

Accommodating newly introduced CCP4 atom types and changed mmCIF dictionary items by recent Acedrg versions

Should be fixed in 20260424 Release

Recent versions of Acedrg introduced new atom types on Aug 6th 2025 that were unknown to BUSTER at the time of this 20250717 release. Therefore, compound/restraints dictionaries generated by those new Acedrg versions might cause failures within BUSTER if using those added atom types - during refinement ("refine" or "aB_autorefine") or ligand fitting (e.g. via "pipedream", "rhofit" or "rhofit2").

To fix this, information about those new atom types needs to be added to the files $BDG_home/tnt/data/idealdist_contact.dat and $BDG_home/tnt/data/idealdist_contact_ecloud.dat. If you have write permission for those two files, you could do one of the following: 

         cd $BDG_home/tnt/data
         cp -pvi idealdist_contact.dat idealdist_contact.dat.orig
         patch idealdist_contact.dat < ~/Downloads/idealdist_contact.dat.patch
         cp -pvi patch idealdist_contact_ecloud.dat patch idealdist_contact_ecloud.dat.orig
         patch idealdist_contact_ecloud.dat < ~/Downloads/idealdist_contact_ecloud.dat.patch
 
NOTE BUSTER_CCP4_ATOMTYPE_DATA  NS1     14.00670  D     1.550     1.600    1.32   N   3  1   . 1.66
NOTE BUSTER_CCP4_ATOMTYPE_DATA  NSP1    14.00670  D     1.550     1.600    1.32   N   3  1   . 1.66
NOTE BUSTER_CCP4_ATOMTYPE_DATA  N3      14.00670  A     1.550     1.600    1.32   N   3  3   . 1.66
NOTE BUSTER_CCP4_ATOMTYPE_DATA  N20     14.00670  A     1.550     1.600    1.32   N   3  3   . 1.66
NOTE BUSTER_CCP4_ATOMTYPE_DATA  N21     14.00670  A     1.550     1.600    1.32   N   3  3   . 1.66
NOTE BUSTER_CCP4_ATOMTYPE_DATA  N30     14.00670  A     1.550     1.600    1.32   N   3  3   . 1.66
NOTE BUSTER_CCP4_ATOMTYPE_DATA  N31     14.00670  A     1.550     1.600    1.32   N   3  3   . 1.66
NOTE BUSTER_CCP4_ATOMTYPE_DATA  N32     14.00670  A     1.550     1.600    1.32   N   3  3   . 1.66
NOTE BUSTER_CCP4_ATOMTYPE_DATA  N33     14.00670  A     1.550     1.600    1.32   N   3  3   . 1.66
NOTE BUSTER_CCP4_ATOMTYPE_DATA  NH0     14.00670  A     1.550     1.600    1.32   N   3  2   . 1.66
NOTE BUSTER_CCP4_ATOMTYPE_DATA  NT4     14.00670  A     1.550     1.600    1.32   N   3  3   . 1.66

If you don't have write permissions for those files, you need to first copy them out of the BUSTER installation into your local area before modifying them as described above. Then you can point any BUSTER program to these modified files by setting the environment variable TntDictionary_idealdist to the location (full path) of your local file, e.g. via (assuming bash): 

export TntDictionary_idealdist=/where/ever/my/patched/idealdist_contact.dat
aB_autorefine ...

(obviously with the correct path).

changed mmCIF dictionary items

A second change is the use of the standard _chem_comp_bond.value_order mmCIF item instead of the previously used non-standard _chem_comp_bond.type item for describing bond types. This required a small change in our grade-ciftool binary. You can replace your existing binary in 

$BDG_home/autoBUSTER/bin/linux64/grade-ciftool
$BDG_home/autoBUSTER/bin/darwin/grade-ciftool

by the relevant files in the following ZIP files:

Namely, for Linux 

cd $BDG_home/autoBUSTER/bin/linux64
mv grade-ciftool grade-ciftool.orig
unzip ~/Downloads/grade-ciftool.linux64.zip

and for MacOS 

cd $BDG_home/autoBUSTER/bin/darwin
mv grade-ciftool grade-ciftool.orig
unzip ~/Downloads/grade-ciftool.darwin.zip

Grade2 update

Finally, if you have access to the 1.7.1 update release of Grade2, please update this too.